Computational screening of two-dimensional conductive metal–organic frameworks as electrocatalysts for the nitric oxide reduction reaction

Through a “four-step” screening strategy, Mo 3 (C 6 O 6 ) 2 is selected from 25 2D c-MOFs as the NORR electrocatalyst, which has a low limiting potential of −0.20 V, as well as strong capability to suppress competing H 2 , N 2 , and N 2 O formation.